1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazine

• ChemBase编号: 760485
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: n1c(noc1CN1CCN(Cc2n(ccn2)C)CC1)c1ncccc1
• Canonical SMILES: Cn1ccnc1CN1CCN(CC1)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C17H21N7O/c1-22-7-6-19-15(22)12-23-8-10-24(11-9-23)13-16-20-17(21-25-16)14-4-2-3-5-18-14/h2-7H,8-13H2,1H3
• InChIKey: CBKOHPGOGPUVLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• IUPAC传统名: 1-[(1-methylimidazol-2-yl)methyl]-4-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• 别名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.20979743
• LogD (pH = 7.4): 1.143959
• Log P: 1.1999179
• 摩尔折射率: 105.2672 cm^3
• 极化性: 36.37387 Å^3
• 极化表面积: 76.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.27
• LOG S: -0.39
• 极化表面积: 76.11 Å^2
• 可自由旋转的化学键: 5